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DESIGN & MOLECULAR DOCKING STUDIES OF COUMARIN SUBSTITUTED 1, 3, 4-OXADIAZOLES AS GLYCOGEN SYNTHASE KINASE-3 INHIBITORS.

Purohit S.S.*, Kulkarni V.H., Joshi S.D.


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    <subfield code="a">&lt;p&gt;Glycogen synthase kinase 3 (GSK-3) is a &lt;a href="http://en.wikipedia.org/wiki/Serine/threonine_protein_kinase"&gt;serine/threonine protein kinase&lt;/a&gt; that mediates the addition of phosphate molecules onto &lt;a href="http://en.wikipedia.org/wiki/Serine"&gt;serine&lt;/a&gt; and &lt;a href="http://en.wikipedia.org/wiki/Threonine"&gt;threonine&lt;/a&gt; amino acid residues. First discovered in 1980 as a regulatory kinase for its namesake, &lt;a href="http://en.wikipedia.org/wiki/Glycogen_synthase"&gt;Glycogen synthase&lt;/a&gt;, GSK-3 has since been identified as a kinase for over forty different proteins in a variety of different pathways. GSK-3 has recently been the subject of much research because it has been implicated in a number of diseases, including Type II diabetes (&lt;a href="http://en.wikipedia.org/wiki/Diabetes_mellitus_type_2"&gt;Diabetes mellitus type 2&lt;/a&gt;), &lt;a href="http://en.wikipedia.org/wiki/Alzheimer%27s_Disease"&gt;Alzheimer&amp;#39;s Disease&lt;/a&gt;, &lt;a href="http://en.wikipedia.org/wiki/Inflammation"&gt;inflammation&lt;/a&gt;, &lt;a href="http://en.wikipedia.org/wiki/Cancer"&gt;cancer&lt;/a&gt;, and &lt;a href="http://en.wikipedia.org/wiki/Bipolar_disorder"&gt;bipolar disorder&lt;/a&gt;. A plethora of GSK-3 inhibitors has been described and most of the effects were observed in vitro and cellular studies. Present study is aimed at design of GSK-3 Inhibitors, their molecular docking studies using online molecular docking software, i.e. www. Dockingserver.com. Based upon previous studies on 1, 3, 4-oxadiazoles as GSK-3 inhibitors, 1, 3, 4-oxadiazole molecule skeleton was taken as the core skeleton &amp;amp; 4 different modifications were made. The compounds were docked with GSK (PDB ID: 3f88 and PDB ID: 4E7W).The results have shown appreciable molecular docking interactions with the GSK-3 protein amino acid residues. The Est. inhibition constant, Ki values for the ligands were observed in &amp;micro;M values. . It is observed that Ligand I has shown Est. free energy of binding -10.17 which is said to be better than the other 3 ligands &amp;amp; reference ligands.&lt;/p&gt;</subfield>
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